[(dimethylamino)[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)oxy]methylidene]dimethylazanium pentafluoro-λ5-phosphane fluoride

• ChemBase ID: 296160
• Molecular Formular: C12H16F6N5O2P
• Molecular Mass: 407.2519202
• Monoisotopic Mass: 407.09458073
• SMILES: CN(C)C(=[N+](C)C)On1c(=O)c2ccccc2nn1.[F-].FP(F)(F)(F)F
• Canonical SMILES: FP(F)(F)(F)F.CN(C(=[N+](C)C)On1nnc2c(c1=O)cccc2)C.[F-]
• InChI: InChI=1S/C12H16N5O2.F5P.FH/c1-15(2)12(16(3)4)19-17-11(18)9-7-5-6-8-10(9)13-14-17;1-6(2,3,4)5;/h5-8H,1-4H3;;1H/q+1;;/p-1
• InChIKey: MRNYDPZBCOXIGX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(dimethylamino)[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)oxy]methylidene]dimethylazanium pentafluoro-λ^5-phosphane fluoride
• IUPAC Traditional name: [(dimethylamino)[(4-oxo-1,2,3-benzotriazin-3-yl)oxy]methylidene]dimethylazanium phosphorus pentafluoride fluoride
• Synonyms: HDBTU; O-(3,4-Dihydro-4-oxo-1,2,3-benzotriazin-3-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N,N,N',N'-Tetramethyl-O-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)uronium hexafluorophosphate; O-(3,4-二氢-4-氧-1,2,3-苯并三氮唑-3-基)-N,N,N',N'-四甲基脲六氟磷酸酯

Database IDs

• CAS Number: 164861-52-3
• MDL Number: MFCD08274616
• PubChem SID: 180681691
• PubChem CID: 57416857

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0882266
• LogD (pH = 7.4): -1.0882266
• Log P: -1.0882266
• Molar Refractivity: 86.0307 cm^3
• Polarizability: 26.201859 Å^3
• Polar Surface Area: 60.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 140°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 94%